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Full-Text Articles in Physical Sciences and Mathematics
Modern Computational Chemistry Methods For Prediction Of Ground- And Excited-State Properties In Open-Shell Systems, Nina Tyminska
Modern Computational Chemistry Methods For Prediction Of Ground- And Excited-State Properties In Open-Shell Systems, Nina Tyminska
Dissertations, Master's Theses and Master's Reports - Open
The main goal of the research presented in this work is to provide some important insights about computational modeling of open-shell species. Such projects are: the investigation of the size-extensivity error in Equation-of-Motion Coupled Cluster methods, the analysis of the Long-Range corrected scheme in predicting UV-Vis spectra of Cu(II) complexes with the 4-imidazole acetate and its ethylated derivative, and the exploration of the importance of choosing a proper basis set for the description of systems such as the lithium monoxide anion. The most significant findings of this research are: (i) The contribution of the left operator to the size-extensivity error …